5-Bromo-6-methoxy-1-indanone - ≥97% , CAS No.187872-11-3

CAS: 187872-11-3 Cat. No.: B468885 Molecular Weight: 241.08 EC Number: 683-598-1

GRADE & PURITY ≥97%

Synonyms

UOPZFPWKIZTDRV-UHFFFAOYSA-N | SCHEMBL1561740 | DTXSID00624240 | 5-BROMO-6-METHOXY-2,3-DIHYDROINDEN-1-ONE | 5-Bromo-6-methoxy-1-indanone, 97% | 5-Bromo-6-methoxy-1-indanone | 5-bromo-6-methoxyindan-1-one | 5-Bromo-6-methoxy-2,3-dihydro-1H-inden-1-one | A1-

Storage

Room temperature

Specifications

Synonyms

UOPZFPWKIZTDRV-UHFFFAOYSA-N | SCHEMBL1561740 | DTXSID00624240 | 5-BROMO-6-METHOXY-2, 3-DIHYDROINDEN-1-ONE | 5-Bromo-6-methoxy-1-indanone, 97% | 5-Bromo-6-methoxy-1-indanone | 5-bromo-6-methoxyindan-1-one | 5-Bromo-6-methoxy-2, 3-dihydro-1H-inden-1-one | A1-

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488200098
• Canonical Smiles: COC1=C(C=C2CCC(=O)C2=C1)Br
• IUPAC Name: 5-bromo-6-methoxy-2,3-dihydroinden-1-one
• InChIKey: UOPZFPWKIZTDRV-UHFFFAOYSA-N
• INCHI: 1S/C10H9BrO2/c1-13-10-5-7-6(4-8(10)11)2-3-9(7)12/h4-5H,2-3H2,1H3
• Isomeric SMILES: COC1=C(C=C2CCC(=O)C2=C1)Br
• Molecular Weight: 241.08
• Reaxy-Rn: 13832861
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13832861&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Indanes
      • Subclass Indanones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Indanes
• Subclass: Indanones
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanones
• Alternative Parents: Aryl alkyl ketones Anisoles Alkyl aryl ethers Aryl bromides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Indanone - Anisole - Aryl alkyl ketone - Aryl ketone - Phenol ether - Alkyl aryl ether - Aryl bromide - Aryl halide - Ketone - Ether - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organobromide - Organooxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indanones. These are compounds containing an indane ring bearing a ketone group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Flash Point(°F): Not applicable
• Flash Point(°C): Not applicable
• Melt Point(°C): 150-155℃
• Molecular Weight: 241.080 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 239.979 Da
• Monoisotopic Mass: 239.979 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 217.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1